Propyl heptanoate

C₁₀H₂₀O₂CAS 7778-87-2172.27 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₀H₂₀O₂
Molar mass: 172.27 g/mol
Exact mass: 172.1463 Da
Density: 0.8823 g/mL (at 0 °C)
Melting point: −63.5 °C
Boiling point: 208 °C
logP: 2.91Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 7

Identifiers

CAS number

7778-87-2

SMILES

CCCCCCC(=O)OCCC

InChIKey

UWZVPQKWYFZLLW-UHFFFAOYSA-N

InChI

InChI=1S/C10H20O2/c1-3-5-6-7-8-10(11)12-9-4-2/h3-9H2,1-2H3

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Type any one amount. The others follow from the molar mass and density.

Names and synonyms

2 names

Heptanoic acid, propyl ester
NSC 23045

Work with Propyl heptanoate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Propyl hexanoate626-77-796 % similar Dipropyl sebacate15419-91-792 % similar Glycol distearate627-83-888 % similar Dipropyl adipate106-19-488 % similar Butyl laurate106-18-385 % similar Butyl myristate110-36-185 % similar Butyl palmitate111-06-885 % similar Dioctyl adipate123-79-585 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

2-Ethylhexyl acetate103-09-3 Isobutyl hexanoate105-79-3 Ethyl octanoate106-32-1 Hydroxycitronellal107-75-5 Octyl acetate112-14-1 4-Ethyloctanoic acid16493-80-4 1,1-Diethoxycyclohexane1670-47-9 Methyl nonanoate1731-84-6

Elsewhere

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